4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one

C17H18BrNO2 — CID 116605589

IUPAC4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-17-9-5-14(18)10-13(17)11-16(20)8-4-12-2-6-15(19)7-3-12/h2-3,5-7,9-10H,4,8,11,19H2,1H3
InChIKeyCOIDHFBAAGFXHH-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.78
Rot. Bonds6

About 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one

4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one (PubChem CID 116605589) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
PubChem CID116605589
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C17H18BrNO2/c1-21-17-9-5-14(18)10-13(17)11-16(20)8-4-12-2-6-15(19)7-3-12/h2-3,5-7,9-10H,4,8,11,19H2,1H3
InChIKeyCOIDHFBAAGFXHH-UHFFFAOYSA-N
XLogP3.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
4-[(5-bromo-2-methoxyphenyl)methyl]aniline
CID 116925979
1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116577782
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
1-(5-bromo-2-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 63410576
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione
CID 71659861
7-amino-1-(5-bromo-2-methoxyphenyl)-5-ethylheptan-2-one
CID 116578332
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
1-(2-amino-4-bromophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116591939
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one (CID 116605589) is 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one is COc1ccc(Br)cc1CC(=O)CCc1ccc(N)cc1.
What is the InChIKey of 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one?
The InChIKey is COIDHFBAAGFXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-21-17-9-5-14(18)10-13(17)11-16(20)8-4-12-2-6-15(19)7-3-12/h2-3,5-7,9-10H,4,8,11,19H2,1H3.
What are the key properties of 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one?
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one has a molecular weight of 348.24 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one is sourced from PubChem (CID 116605589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).